Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 21:14:33 UTC |
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Update Date | 2023-02-21 17:25:11 UTC |
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HMDB ID | HMDB0036182 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5,5-Dibutyl-4,5-dihydro-2(3H)furanone |
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Description | 5,5-Dibutyl-4,5-dihydro-2(3H)furanone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 5,5-Dibutyl-4,5-dihydro-2(3H)furanone is a butter, coconut, and oily tasting compound. Based on a literature review a significant number of articles have been published on 5,5-Dibutyl-4,5-dihydro-2(3H)furanone. |
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Structure | InChI=1S/C12H22O2/c1-3-5-8-12(9-6-4-2)10-7-11(13)14-12/h3-10H2,1-2H3 |
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Synonyms | Value | Source |
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4,4-Dibutyl-4-hydroxybutyric acid gamma-lactone | HMDB | 4,4-Dibutyl-g-butyrolactone | HMDB, Generator | 4,4-Dibutyl-gamma-butyrolactone | HMDB | 4-Butyl-4-hydroxyoctanoic acid lactone | HMDB | 5,5-dibutyldihydro-2(3H)-Furanone | HMDB | 5,5-Dibutyldihydrofuran-2(3H)-one | HMDB | Dibutylbutyrolactone | HMDB | FEMA 2372 | HMDB | 4,4-Dibutyl-γ-butyrolactone | Generator |
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Chemical Formula | C12H22O2 |
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Average Molecular Weight | 198.3019 |
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Monoisotopic Molecular Weight | 198.161979948 |
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IUPAC Name | 5,5-dibutyloxolan-2-one |
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Traditional Name | 5,5-dibutyloxolan-2-one |
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CAS Registry Number | 7774-47-2 |
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SMILES | CCCCC1(CCCC)CCC(=O)O1 |
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InChI Identifier | InChI=1S/C12H22O2/c1-3-5-8-12(9-6-4-2)10-7-11(13)14-12/h3-10H2,1-2H3 |
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InChI Key | KZEKELDMLDBVFV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Gamma butyrolactones |
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Direct Parent | Gamma butyrolactones |
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Alternative Parents | |
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Substituents | - Gamma butyrolactone
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9700000000-d70e5de368a4a2fe430b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 10V, Positive-QTOF | splash10-0002-0900000000-adc878eb696f1cec28d2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 20V, Positive-QTOF | splash10-000g-3900000000-82b880c9635cd0ecef25 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 40V, Positive-QTOF | splash10-0006-9100000000-0d5459f93b55e17dea15 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 10V, Negative-QTOF | splash10-0002-0900000000-f813ba4b8f32883c5d75 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 20V, Negative-QTOF | splash10-0f6t-0900000000-d60148caff30003339a9 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 40V, Negative-QTOF | splash10-0006-9500000000-dfca0b45b8a9790e4727 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 10V, Negative-QTOF | splash10-0002-0900000000-e1c4c7edfac216993e06 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 20V, Negative-QTOF | splash10-0002-0900000000-b538b0f4b13c01be7973 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 40V, Negative-QTOF | splash10-00di-4900000000-943e6bc5cbfcc6556ad8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 10V, Positive-QTOF | splash10-0002-1900000000-e8b37783c052176130ea | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 20V, Positive-QTOF | splash10-007k-8900000000-125119343c38cf30e969 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 40V, Positive-QTOF | splash10-0006-9300000000-5be6a32b8601f01be15b | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB015036 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 8783403 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 10608036 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1018671 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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